MMsINC Database Search


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MMsINC code: MMs01638732

Type: Neutral
Formula: C₁₈H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C(=O)\C=C\C1=COc2c(cccc2)C1=O

InChI:

InChI=1/C18H11BrO3/c19-14-8-5-12(6-9-14)16(20)10-7-13-11-22-17-4-2-1-3-15(17)18(13)21/h1-11H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7614 kcal/mol

Physical Properties
Molecular Weight: 355.187 g/mol	logS: -6.18684	SlogP: 4.3472	Reactive groups: 1

Topological Properties
Globularity: 3.48976e-07	Sterimol/B1: 2.16272	Sterimol/B2: 2.16928	Sterimol/B3: 3.94219
Sterimol/B4: 4.5583	Sterimol/L: 18.4702

Surface and Volume Properties
Accessible surface: 550.692	Positive charged surface: 211.262	Negative charged surface: 339.43	Volume: 292.125
Hydrophobic surface: 477.509	Hydrophilic surface: 73.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.